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MMsINC code: MMs03652792

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

s1cc(nc1Cn1cccc1CN(C(=O)c1ccccc1)CCC)C(O)=O

InChI:

InChI=1/C20H21N3O3S/c1-2-10-23(19(24)15-7-4-3-5-8-15)12-16-9-6-11-22(16)13-18-21-17(14-27-18)20(25)26/h3-9,11,14H,2,10,12-13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6205 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -2.80372	SlogP: 4.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0672756	Sterimol/B1: 2.5123	Sterimol/B2: 3.37877	Sterimol/B3: 4.56905
Sterimol/B4: 7.90465	Sterimol/L: 18.6274

Surface and Volume Properties
Accessible surface: 635.769	Positive charged surface: 352.311	Negative charged surface: 283.459	Volume: 362.75
Hydrophobic surface: 446.789	Hydrophilic surface: 188.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03652793
PUBCHEM-ZINC06274111